tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate

C23H43NO9 — CID 146014471

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCOC2CCCCO2)C[C@H]1CO
InChIInChI=1S/C23H43NO9/c1-23(2,3)33-22(26)24-17-20(16-19(24)18-25)30-14-12-28-10-8-27-9-11-29-13-15-32-21-6-4-5-7-31-21/h19-21,25H,4-18H2,1-3H3/t19-,20+,21?/m0/s1
InChIKeyZKEBNPQGNDNRDY-MCOCGALXSA-N
MW477.60 g/mol
LogP1.97
Rot. Bonds15

About tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 146014471) has the molecular formula C23H43NO9 and a molecular weight of 477.60 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID146014471
Molecular FormulaC23H43NO9
Molecular Weight477.60 g/mol
Exact Mass477.29
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCOC2CCCCO2)C[C@H]1CO
InChIInChI=1S/C23H43NO9/c1-23(2,3)33-22(26)24-17-20(16-19(24)18-25)30-14-12-28-10-8-27-9-11-29-13-15-32-21-6-4-5-7-31-21/h19-21,25H,4-18H2,1-3H3/t19-,20+,21?/m0/s1
InChIKeyZKEBNPQGNDNRDY-MCOCGALXSA-N
XLogP1.97
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 146014471) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCOC2CCCCO2)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is ZKEBNPQGNDNRDY-MCOCGALXSA-N. The full InChI is InChI=1S/C23H43NO9/c1-23(2,3)33-22(26)24-17-20(16-19(24)18-25)30-14-12-28-10-8-27-9-11-29-13-15-32-21-6-4-5-7-31-21/h19-21,25H,4-18H2,1-3H3/t19-,20+,21?/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 1.97, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146014471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).